REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nzl_1_B DATA FIRST_RESID 251 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 251 A HA 0.000 nan 4.320 nan 0.000 0.244 251 A C 0.000 177.195 177.584 -0.648 0.000 1.274 251 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 251 A CB 0.000 19.053 19.000 0.088 0.000 0.831 252 E N -2.052 117.787 120.200 -0.601 0.000 2.414 252 E HA 0.238 4.589 4.350 0.001 0.000 0.208 252 E C 1.710 177.973 176.600 -0.561 0.000 0.820 252 E CA 1.644 57.711 56.400 -0.554 0.000 1.143 252 E CB 0.292 29.814 29.700 -0.297 0.000 1.150 252 E HN 0.831 nan 8.360 nan 0.000 0.540 253 E N 1.223 121.140 120.200 -0.472 0.000 2.130 253 E HA -0.204 4.146 4.350 0.001 0.000 0.196 253 E C 1.537 178.030 176.600 -0.178 0.000 0.998 253 E CA 1.866 58.098 56.400 -0.280 0.000 0.806 253 E CB -1.337 28.299 29.700 -0.105 0.000 0.738 253 E HN 0.645 nan 8.360 nan 0.000 0.459 254 W N -2.103 119.233 121.300 0.059 0.000 3.290 254 W HA 0.341 5.001 4.660 0.000 0.000 0.287 254 W C 0.320 177.021 176.519 0.304 0.000 1.288 254 W CA -0.625 56.781 57.345 0.101 0.000 1.725 254 W CB -0.489 28.934 29.460 -0.062 0.000 1.103 254 W HN 0.195 nan 8.180 nan 0.000 0.670 255 Y N 1.555 121.788 120.300 -0.112 0.000 2.383 255 Y HA 0.256 4.807 4.550 0.001 0.000 0.344 255 Y C -0.211 175.725 175.900 0.061 0.000 0.986 255 Y CA -1.160 56.967 58.100 0.046 0.000 1.175 255 Y CB 0.263 38.549 38.460 -0.289 0.000 1.152 255 Y HN -0.184 nan 8.280 nan 0.000 0.511 256 F N 3.894 123.544 119.950 -0.499 0.000 2.639 256 F HA 0.310 4.837 4.527 0.001 0.000 0.302 256 F C 1.493 177.028 175.800 -0.441 0.000 1.097 256 F CA 0.153 57.942 58.000 -0.351 0.000 1.294 256 F CB -0.020 38.876 39.000 -0.173 0.000 1.027 256 F HN 0.855 nan 8.300 nan 0.000 0.550 257 G N 1.248 109.558 108.800 -0.818 0.000 2.622 257 G HA2 -0.398 3.562 3.960 0.001 0.000 0.307 257 G HA3 -0.398 3.562 3.960 0.001 0.000 0.307 257 G C 0.980 175.813 174.900 -0.111 0.000 1.226 257 G CA 0.356 45.222 45.100 -0.391 0.000 0.997 257 G HN 0.351 nan 8.290 nan 0.000 0.551 258 K N 0.622 121.014 120.400 -0.013 0.000 2.627 258 K HA 0.379 4.699 4.320 0.001 0.000 0.212 258 K C 1.172 177.774 176.600 0.003 0.000 1.041 258 K CA -0.195 56.096 56.287 0.006 0.000 1.205 258 K CB 0.042 32.553 32.500 0.019 0.000 0.936 258 K HN 0.470 nan 8.250 nan 0.000 0.489 259 I N 2.250 122.826 120.570 0.011 0.000 2.752 259 I HA -0.080 4.090 4.170 0.001 0.000 0.287 259 I C 0.809 176.925 176.117 -0.001 0.000 1.188 259 I CA 0.109 61.425 61.300 0.026 0.000 1.427 259 I CB 0.745 38.788 38.000 0.072 0.000 1.365 259 I HN 0.259 nan 8.210 nan 0.000 0.585 260 T N 3.899 118.448 114.554 -0.008 0.000 2.788 260 T HA 0.155 4.505 4.350 0.001 0.000 0.287 260 T C 1.083 175.755 174.700 -0.047 0.000 1.007 260 T CA -0.298 61.784 62.100 -0.030 0.000 1.005 260 T CB 1.043 69.895 68.868 -0.027 0.000 1.012 260 T HN 0.819 nan 8.240 nan 0.000 0.530 261 R N 0.264 120.710 120.500 -0.090 0.000 2.066 261 R HA -0.046 4.295 4.340 0.001 0.000 0.232 261 R C 2.987 179.246 176.300 -0.069 0.000 1.131 261 R CA 1.590 57.595 56.100 -0.158 0.000 0.955 261 R CB -0.894 29.242 30.300 -0.274 0.000 0.851 261 R HN 0.744 nan 8.270 nan 0.000 0.432 262 R N 0.288 120.758 120.500 -0.050 0.000 2.096 262 R HA -0.098 4.242 4.340 0.001 0.000 0.235 262 R C 2.329 178.625 176.300 -0.007 0.000 1.127 262 R CA 2.161 58.250 56.100 -0.018 0.000 0.968 262 R CB -1.915 28.373 30.300 -0.020 0.000 0.861 262 R HN 0.720 nan 8.270 nan 0.000 0.440 263 E N 0.792 120.985 120.200 -0.011 0.000 2.107 263 E HA -0.140 4.210 4.350 0.001 0.000 0.191 263 E C 2.277 178.865 176.600 -0.021 0.000 0.982 263 E CA 1.693 58.089 56.400 -0.007 0.000 0.809 263 E CB -0.688 29.013 29.700 0.003 0.000 0.756 263 E HN 0.909 nan 8.360 nan 0.000 0.459 264 S N 0.423 116.108 115.700 -0.024 0.000 2.406 264 S HA -0.142 4.329 4.470 0.001 0.000 0.228 264 S C 1.937 176.522 174.600 -0.026 0.000 1.020 264 S CA 1.268 59.434 58.200 -0.056 0.000 0.965 264 S CB -0.053 63.145 63.200 -0.004 0.000 0.798 264 S HN 0.685 nan 8.310 nan 0.000 0.488 265 E N 1.093 121.312 120.200 0.032 0.000 2.152 265 E HA -0.043 4.307 4.350 0.001 0.000 0.192 265 E C 2.308 178.905 176.600 -0.004 0.000 0.983 265 E CA 0.526 56.944 56.400 0.029 0.000 0.818 265 E CB -0.161 29.580 29.700 0.068 0.000 0.758 265 E HN 0.541 nan 8.360 nan 0.000 0.467 266 R N 0.958 121.454 120.500 -0.008 0.000 2.081 266 R HA -0.111 4.230 4.340 0.001 0.000 0.235 266 R C 2.281 178.568 176.300 -0.021 0.000 1.131 266 R CA 0.959 57.053 56.100 -0.010 0.000 0.960 266 R CB -0.071 30.227 30.300 -0.005 0.000 0.856 266 R HN 0.144 nan 8.270 nan 0.000 0.436 267 L N 0.314 121.511 121.223 -0.043 0.000 2.044 267 L HA -0.141 4.199 4.340 0.001 0.000 0.205 267 L C 2.358 179.184 176.870 -0.074 0.000 1.075 267 L CA 1.009 55.812 54.840 -0.062 0.000 0.747 267 L CB -0.291 41.695 42.059 -0.122 0.000 0.903 267 L HN 0.233 nan 8.230 nan 0.000 0.435 268 L N -0.600 120.570 121.223 -0.089 0.000 2.156 268 L HA -0.156 4.184 4.340 0.001 0.000 0.208 268 L C 2.128 178.972 176.870 -0.043 0.000 1.095 268 L CA 0.790 55.584 54.840 -0.077 0.000 0.770 268 L CB -0.254 41.753 42.059 -0.086 0.000 0.914 268 L HN 0.250 nan 8.230 nan 0.000 0.439 269 L N -0.068 121.137 121.223 -0.029 0.000 2.650 269 L HA -0.026 4.314 4.340 0.001 0.000 0.235 269 L C 0.890 177.756 176.870 -0.007 0.000 1.149 269 L CA -0.213 54.620 54.840 -0.012 0.000 0.887 269 L CB -0.676 41.381 42.059 -0.003 0.000 1.021 269 L HN 0.295 nan 8.230 nan 0.000 0.441 270 N N 1.731 120.423 118.700 -0.014 0.000 2.454 270 N HA -0.003 4.737 4.740 0.001 0.000 0.260 270 N C -1.354 174.149 175.510 -0.012 0.000 1.218 270 N CA -1.070 51.974 53.050 -0.011 0.000 0.904 270 N CB 1.400 39.879 38.487 -0.012 0.000 1.065 270 N HN -0.046 nan 8.380 nan 0.000 0.462 271 P HA -0.191 nan 4.420 nan 0.000 0.218 271 P C 0.635 177.919 177.300 -0.026 0.000 1.146 271 P CA 1.412 64.503 63.100 -0.016 0.000 0.813 271 P CB 0.204 31.897 31.700 -0.012 0.000 0.778 272 E N -1.206 118.982 120.200 -0.021 0.000 2.478 272 E HA -0.005 4.346 4.350 0.001 0.000 0.194 272 E C 0.053 176.639 176.600 -0.023 0.000 1.045 272 E CA -0.157 56.230 56.400 -0.022 0.000 0.868 272 E CB -0.522 29.170 29.700 -0.014 0.000 0.885 272 E HN 0.136 nan 8.360 nan 0.000 0.505 273 N N 3.464 122.150 118.700 -0.025 0.000 2.442 273 N HA 0.207 4.947 4.740 0.001 0.000 0.265 273 N C -2.339 173.148 175.510 -0.039 0.000 1.138 273 N CA -1.474 51.561 53.050 -0.026 0.000 0.956 273 N CB 1.067 39.538 38.487 -0.027 0.000 1.067 273 N HN 0.098 nan 8.380 nan 0.000 0.474 274 P HA 0.148 nan 4.420 nan 0.000 0.274 274 P C 0.055 177.298 177.300 -0.097 0.000 1.256 274 P CA -0.440 62.625 63.100 -0.058 0.000 0.795 274 P CB 0.841 32.523 31.700 -0.030 0.000 1.038 275 R N 0.618 121.018 120.500 -0.167 0.000 2.537 275 R HA 0.340 4.680 4.340 0.001 0.000 0.280 275 R C 0.933 176.930 176.300 -0.506 0.000 1.058 275 R CA 1.172 57.075 56.100 -0.328 0.000 1.057 275 R CB -0.732 29.334 30.300 -0.390 0.000 0.973 275 R HN 0.812 nan 8.270 nan 0.000 0.438 276 G N 2.244 110.810 108.800 -0.391 0.000 2.176 276 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 276 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 276 G C 0.046 175.006 174.900 0.101 0.000 0.986 276 G CA 0.156 45.172 45.100 -0.140 0.000 0.643 276 G HN 0.649 nan 8.290 nan 0.000 0.522 277 T N 1.380 115.974 114.554 0.067 0.000 2.919 277 T HA 0.564 4.914 4.350 0.001 0.000 0.302 277 T C -0.040 174.780 174.700 0.200 0.000 1.031 277 T CA 1.067 63.243 62.100 0.127 0.000 1.127 277 T CB 0.676 69.552 68.868 0.013 0.000 0.952 277 T HN 1.152 nan 8.240 nan 0.000 0.540 278 F N 1.799 121.740 119.950 -0.016 0.000 2.754 278 F HA 0.839 5.366 4.527 0.000 0.000 0.320 278 F C -2.018 173.788 175.800 0.010 0.000 1.156 278 F CA -1.960 56.028 58.000 -0.020 0.000 0.950 278 F CB 0.900 39.892 39.000 -0.013 0.000 1.388 278 F HN 0.495 nan 8.300 nan 0.000 0.485 279 L N -0.458 120.769 121.223 0.007 0.000 2.622 279 L HA 0.896 5.236 4.340 0.001 0.000 0.258 279 L C -1.960 175.075 176.870 0.276 0.000 0.996 279 L CA -1.105 53.737 54.840 0.003 0.000 0.858 279 L CB 1.524 43.335 42.059 -0.413 0.000 1.449 279 L HN 0.628 nan 8.230 nan 0.000 0.411 280 V N 1.256 121.427 119.914 0.429 0.000 2.604 280 V HA 0.909 5.029 4.120 0.001 0.000 0.305 280 V C -0.167 176.096 176.094 0.281 0.000 1.043 280 V CA -0.356 62.211 62.300 0.445 0.000 0.888 280 V CB 1.716 33.941 31.823 0.670 0.000 0.995 280 V HN 1.058 nan 8.190 nan 0.000 0.429 281 R N 2.283 122.927 120.500 0.239 0.000 2.810 281 R HA 0.676 5.016 4.340 0.001 0.000 0.266 281 R C -1.035 175.419 176.300 0.256 0.000 1.061 281 R CA -1.038 55.110 56.100 0.080 0.000 0.943 281 R CB 1.893 32.215 30.300 0.035 0.000 1.237 281 R HN 0.518 nan 8.270 nan 0.000 0.459 282 E N 0.770 121.049 120.200 0.132 0.000 2.349 282 E HA 0.127 4.477 4.350 0.001 0.000 0.265 282 E C -0.710 175.879 176.600 -0.017 0.000 1.064 282 E CA -0.414 55.994 56.400 0.013 0.000 0.886 282 E CB 1.518 31.202 29.700 -0.026 0.000 1.036 282 E HN 0.415 nan 8.360 nan 0.000 0.413 283 S N 1.181 116.836 115.700 -0.075 0.000 2.513 283 S HA 0.034 4.505 4.470 0.001 0.000 0.276 283 S C 0.718 175.283 174.600 -0.058 0.000 1.254 283 S CA -0.335 57.837 58.200 -0.047 0.000 1.053 283 S CB 0.619 63.794 63.200 -0.042 0.000 0.958 283 S HN 0.452 nan 8.310 nan 0.000 0.491 284 E N 2.248 122.416 120.200 -0.054 0.000 2.112 284 E HA -0.079 4.272 4.350 0.001 0.000 0.190 284 E C 1.789 178.362 176.600 -0.044 0.000 0.979 284 E CA 1.448 57.819 56.400 -0.049 0.000 0.814 284 E CB -0.109 29.559 29.700 -0.054 0.000 0.762 284 E HN 0.910 nan 8.360 nan 0.000 0.460 285 T N -1.717 112.810 114.554 -0.046 0.000 3.067 285 T HA 0.030 4.380 4.350 0.001 0.000 0.257 285 T C 0.937 175.620 174.700 -0.029 0.000 1.105 285 T CA 0.214 62.293 62.100 -0.036 0.000 1.104 285 T CB 0.259 69.104 68.868 -0.038 0.000 0.925 285 T HN -0.177 nan 8.240 nan 0.000 0.498 286 T N 2.289 116.823 114.554 -0.034 0.000 2.892 286 T HA 0.641 4.991 4.350 0.001 0.000 0.311 286 T C -0.222 174.450 174.700 -0.047 0.000 1.033 286 T CA -0.761 61.321 62.100 -0.030 0.000 0.991 286 T CB 1.272 70.128 68.868 -0.020 0.000 0.981 286 T HN 0.580 nan 8.240 nan 0.000 0.457 287 K N 0.802 121.177 120.400 -0.041 0.000 2.401 287 K HA 0.567 4.887 4.320 0.001 0.000 0.278 287 K C 1.429 177.995 176.600 -0.057 0.000 1.018 287 K CA 0.046 56.302 56.287 -0.051 0.000 0.981 287 K CB -0.459 32.023 32.500 -0.030 0.000 0.933 287 K HN 1.362 nan 8.250 nan 0.000 0.477 288 G N -0.853 107.891 108.800 -0.093 0.000 2.195 288 G HA2 0.137 4.098 3.960 0.001 0.000 0.246 288 G HA3 0.137 4.098 3.960 0.001 0.000 0.246 288 G C 0.482 175.314 174.900 -0.114 0.000 0.984 288 G CA 0.635 45.689 45.100 -0.077 0.000 0.633 288 G HN 1.995 nan 8.290 nan 0.000 0.525 289 A N -0.796 121.926 122.820 -0.163 0.000 2.299 289 A HA 0.932 5.252 4.320 0.001 0.000 0.332 289 A C -0.436 176.980 177.584 -0.280 0.000 1.131 289 A CA -0.607 51.371 52.037 -0.099 0.000 0.844 289 A CB 1.105 20.093 19.000 -0.020 0.000 1.251 289 A HN 0.629 nan 8.150 nan 0.000 0.486 290 Y N -1.346 119.048 120.300 0.156 0.000 2.730 290 Y HA 0.671 5.222 4.550 0.000 0.000 0.325 290 Y C 0.340 176.329 175.900 0.148 0.000 1.132 290 Y CA -0.717 57.495 58.100 0.185 0.000 1.206 290 Y CB 1.720 40.333 38.460 0.256 0.000 1.390 290 Y HN 0.858 nan 8.280 nan 0.000 0.555 291 C N 1.494 120.997 119.300 0.339 0.000 2.880 291 C HA 0.681 5.141 4.460 0.001 0.000 0.320 291 C C -1.820 173.329 174.990 0.264 0.000 1.176 291 C CA -0.818 58.349 59.018 0.249 0.000 1.390 291 C CB 0.366 28.212 27.740 0.177 0.000 1.846 291 C HN 0.720 nan 8.230 nan 0.000 0.478 292 L N 5.213 126.584 121.223 0.248 0.000 2.277 292 L HA 0.614 4.955 4.340 0.001 0.000 0.284 292 L C -0.140 176.873 176.870 0.238 0.000 1.028 292 L CA 0.617 55.594 54.840 0.227 0.000 0.835 292 L CB 1.310 43.444 42.059 0.125 0.000 1.215 292 L HN 0.752 nan 8.230 nan 0.000 0.425 293 S N 4.188 120.006 115.700 0.198 0.000 2.438 293 S HA 0.730 5.201 4.470 0.001 0.000 0.293 293 S C -0.529 174.109 174.600 0.063 0.000 1.141 293 S CA -0.542 57.699 58.200 0.069 0.000 1.080 293 S CB 1.239 64.498 63.200 0.098 0.000 0.978 293 S HN 0.424 nan 8.310 nan 0.000 0.479 294 V N 3.070 122.985 119.914 0.002 0.000 2.656 294 V HA 0.511 4.631 4.120 0.001 0.000 0.307 294 V C 0.194 176.276 176.094 -0.020 0.000 1.051 294 V CA -1.045 61.292 62.300 0.061 0.000 0.893 294 V CB 2.043 33.942 31.823 0.127 0.000 0.999 294 V HN 0.923 nan 8.190 nan 0.000 0.426 295 S N 2.336 118.030 115.700 -0.010 0.000 2.565 295 S HA 0.622 5.093 4.470 0.001 0.000 0.276 295 S C -0.660 173.922 174.600 -0.030 0.000 1.326 295 S CA -0.276 57.903 58.200 -0.034 0.000 1.045 295 S CB 1.636 64.816 63.200 -0.033 0.000 0.918 295 S HN 0.826 nan 8.310 nan 0.000 0.505 296 D N -0.056 120.345 120.400 0.001 0.000 2.652 296 D HA 0.730 5.370 4.640 0.001 0.000 0.285 296 D C -1.669 174.714 176.300 0.138 0.000 1.173 296 D CA -0.608 53.420 54.000 0.047 0.000 0.981 296 D CB 1.664 42.494 40.800 0.050 0.000 1.440 296 D HN 0.523 nan 8.370 nan 0.000 0.485 297 F N 0.526 120.470 119.950 -0.010 0.000 2.665 297 F HA 0.474 5.001 4.527 -0.001 0.000 0.308 297 F C -2.006 173.803 175.800 0.015 0.000 1.112 297 F CA -0.519 57.478 58.000 -0.004 0.000 0.972 297 F CB 1.611 40.605 39.000 -0.010 0.000 1.295 297 F HN 0.431 nan 8.300 nan 0.000 0.440 298 D N 2.120 121.875 120.400 -1.075 0.000 2.623 298 D HA 0.180 4.820 4.640 0.001 0.000 0.241 298 D C -0.619 174.999 176.300 -1.136 0.000 1.241 298 D CA -0.773 52.776 54.000 -0.751 0.000 0.788 298 D CB 0.998 41.619 40.800 -0.298 0.000 1.413 298 D HN 0.486 nan 8.370 nan 0.000 0.429 299 N N 0.149 118.519 118.700 -0.551 0.000 2.205 299 N HA -0.246 4.495 4.740 0.001 0.000 0.186 299 N C 1.483 176.857 175.510 -0.227 0.000 1.015 299 N CA 1.376 54.250 53.050 -0.294 0.000 0.862 299 N CB 0.046 38.499 38.487 -0.056 0.000 0.986 299 N HN 0.531 nan 8.380 nan 0.000 0.429 300 A N 1.031 123.723 122.820 -0.213 0.000 1.861 300 A HA -0.015 4.305 4.320 0.001 0.000 0.212 300 A C 2.071 179.570 177.584 -0.141 0.000 1.199 300 A CA 0.928 52.884 52.037 -0.135 0.000 0.613 300 A CB -0.164 18.777 19.000 -0.099 0.000 0.846 300 A HN 0.209 nan 8.150 nan 0.000 0.446 301 K N -1.077 119.210 120.400 -0.188 0.000 2.228 301 K HA 0.270 4.591 4.320 0.001 0.000 0.202 301 K C 1.229 177.741 176.600 -0.146 0.000 1.051 301 K CA 0.452 56.653 56.287 -0.144 0.000 0.960 301 K CB -0.174 32.246 32.500 -0.133 0.000 0.743 301 K HN 0.658 nan 8.250 nan 0.000 0.458 302 G N 1.511 110.137 108.800 -0.291 0.000 2.525 302 G HA2 -0.299 3.662 3.960 0.001 0.000 0.248 302 G HA3 -0.299 3.662 3.960 0.001 0.000 0.248 302 G C -0.527 174.381 174.900 0.014 0.000 1.238 302 G CA -0.609 44.409 45.100 -0.137 0.000 0.926 302 G HN 0.130 nan 8.290 nan 0.000 0.574 303 L N 2.958 124.317 121.223 0.227 0.000 2.418 303 L HA 0.394 4.734 4.340 0.001 0.000 0.274 303 L C 0.701 177.607 176.870 0.059 0.000 1.135 303 L CA -0.186 54.769 54.840 0.192 0.000 0.870 303 L CB 0.207 42.349 42.059 0.140 0.000 1.154 303 L HN 0.857 nan 8.230 nan 0.000 0.462 304 N N 2.391 121.107 118.700 0.027 0.000 2.525 304 N HA 0.534 5.275 4.740 0.001 0.000 0.270 304 N C -1.430 174.051 175.510 -0.049 0.000 1.321 304 N CA -0.680 52.359 53.050 -0.019 0.000 0.797 304 N CB 2.221 40.683 38.487 -0.042 0.000 1.529 304 N HN 0.156 nan 8.380 nan 0.000 0.491 305 V N 0.613 120.471 119.914 -0.094 0.000 2.495 305 V HA 0.410 4.530 4.120 0.001 0.000 0.298 305 V C -0.232 175.669 176.094 -0.322 0.000 1.031 305 V CA -0.758 61.417 62.300 -0.208 0.000 0.871 305 V CB 1.551 33.217 31.823 -0.261 0.000 0.988 305 V HN 0.544 nan 8.190 nan 0.000 0.432 306 K N 3.551 123.745 120.400 -0.344 0.000 2.185 306 K HA 0.514 4.834 4.320 0.001 0.000 0.269 306 K C -0.771 175.491 176.600 -0.563 0.000 0.987 306 K CA -0.531 55.515 56.287 -0.403 0.000 0.865 306 K CB 1.244 33.564 32.500 -0.300 0.000 1.090 306 K HN 0.668 nan 8.250 nan 0.000 0.450 307 H N 2.984 121.870 119.070 -0.307 0.000 2.638 307 H HA 0.227 4.783 4.556 0.000 0.000 0.317 307 H C -0.774 174.384 175.328 -0.284 0.000 1.006 307 H CA -0.482 55.454 56.048 -0.187 0.000 1.222 307 H CB 0.597 30.299 29.762 -0.100 0.000 1.419 307 H HN 0.408 nan 8.280 nan 0.000 0.489 308 Y N 1.677 122.026 120.300 0.081 0.000 2.335 308 Y HA 0.141 4.692 4.550 0.001 0.000 0.339 308 Y C 0.899 176.839 175.900 0.067 0.000 0.987 308 Y CA -0.561 57.564 58.100 0.042 0.000 1.140 308 Y CB 1.275 39.715 38.460 -0.033 0.000 1.173 308 Y HN 0.395 nan 8.280 nan 0.000 0.486 309 K N 4.471 124.982 120.400 0.185 0.000 2.339 309 K HA 0.362 4.683 4.320 0.001 0.000 0.286 309 K C -0.966 175.710 176.600 0.127 0.000 1.050 309 K CA -0.095 56.272 56.287 0.133 0.000 0.956 309 K CB 0.310 32.856 32.500 0.077 0.000 0.990 309 K HN 0.699 nan 8.250 nan 0.000 0.475 310 I N 5.852 126.514 120.570 0.154 0.000 2.307 310 I HA 0.260 4.430 4.170 0.001 0.000 0.289 310 I C 0.220 176.400 176.117 0.105 0.000 1.021 310 I CA -0.641 60.754 61.300 0.158 0.000 1.224 310 I CB 1.270 39.446 38.000 0.294 0.000 1.376 310 I HN 0.511 nan 8.210 nan 0.000 0.470 311 R N 4.235 124.608 120.500 -0.212 0.000 2.500 311 R HA 0.535 4.875 4.340 0.001 0.000 0.277 311 R C -0.507 175.658 176.300 -0.226 0.000 1.026 311 R CA -0.959 54.967 56.100 -0.291 0.000 1.058 311 R CB 1.412 31.364 30.300 -0.580 0.000 1.078 311 R HN 0.264 nan 8.270 nan 0.000 0.509 312 K N 2.467 122.811 120.400 -0.094 0.000 2.376 312 K HA 0.314 4.634 4.320 0.001 0.000 0.257 312 K C -1.199 175.348 176.600 -0.089 0.000 0.939 312 K CA -0.371 55.793 56.287 -0.206 0.000 0.809 312 K CB 0.983 33.353 32.500 -0.216 0.000 1.121 312 K HN 0.425 nan 8.250 nan 0.000 0.425 313 L N 3.177 124.366 121.223 -0.056 0.000 2.371 313 L HA 0.290 4.630 4.340 0.001 0.000 0.272 313 L C 1.598 178.443 176.870 -0.040 0.000 1.124 313 L CA 0.559 55.408 54.840 0.015 0.000 0.816 313 L CB 1.071 43.163 42.059 0.054 0.000 1.129 313 L HN 0.970 nan 8.230 nan 0.000 0.448 314 D N 0.661 121.055 120.400 -0.011 0.000 2.178 314 D HA -0.151 4.489 4.640 0.001 0.000 0.201 314 D C 1.438 177.728 176.300 -0.017 0.000 0.980 314 D CA 1.717 55.709 54.000 -0.013 0.000 0.842 314 D CB -0.020 40.780 40.800 0.001 0.000 0.948 314 D HN 0.694 nan 8.370 nan 0.000 0.472 315 S N -2.308 113.383 115.700 -0.015 0.000 2.749 315 S HA 0.560 5.030 4.470 0.001 0.000 0.246 315 S C 0.857 175.445 174.600 -0.019 0.000 1.023 315 S CA 0.262 58.454 58.200 -0.014 0.000 1.012 315 S CB 0.852 64.047 63.200 -0.008 0.000 0.942 315 S HN 0.788 nan 8.310 nan 0.000 0.531 316 G N 0.159 108.940 108.800 -0.033 0.000 3.166 316 G HA2 0.749 4.709 3.960 0.001 0.000 0.267 316 G HA3 0.749 4.709 3.960 0.001 0.000 0.267 316 G C -0.006 174.852 174.900 -0.070 0.000 1.256 316 G CA -0.245 44.836 45.100 -0.032 0.000 0.859 316 G HN 0.463 nan 8.290 nan 0.000 0.590 317 G N -1.382 107.399 108.800 -0.032 0.000 2.782 317 G HA2 0.577 4.537 3.960 0.001 0.000 0.201 317 G HA3 0.577 4.537 3.960 0.001 0.000 0.201 317 G C -1.134 173.690 174.900 -0.125 0.000 1.374 317 G CA -0.813 44.266 45.100 -0.035 0.000 1.039 317 G HN 0.331 nan 8.290 nan 0.000 0.576 318 F N -0.512 119.573 119.950 0.225 0.000 2.470 318 F HA 0.655 5.182 4.527 0.001 0.000 0.329 318 F C -0.249 175.786 175.800 0.391 0.000 1.072 318 F CA -0.411 57.735 58.000 0.243 0.000 0.989 318 F CB 2.108 41.222 39.000 0.190 0.000 1.193 318 F HN 0.582 nan 8.300 nan 0.000 0.481 319 Y N -0.765 119.773 120.300 0.396 0.000 2.641 319 Y HA 0.593 5.143 4.550 0.001 0.000 0.333 319 Y C -1.058 175.008 175.900 0.277 0.000 1.174 319 Y CA -1.310 56.979 58.100 0.316 0.000 1.057 319 Y CB 0.706 39.240 38.460 0.124 0.000 1.322 319 Y HN 0.461 nan 8.280 nan 0.000 0.457 320 I N 0.298 121.106 120.570 0.396 0.000 3.300 320 I HA 0.119 4.289 4.170 0.001 0.000 0.279 320 I C 0.450 176.780 176.117 0.355 0.000 1.172 320 I CA 0.548 61.998 61.300 0.250 0.000 1.431 320 I CB 1.042 39.120 38.000 0.129 0.000 1.240 320 I HN 0.746 nan 8.210 nan 0.000 0.453 321 T N -0.306 114.482 114.554 0.390 0.000 2.824 321 T HA 0.187 4.537 4.350 0.001 0.000 0.282 321 T C 1.148 175.960 174.700 0.187 0.000 0.993 321 T CA -0.220 62.047 62.100 0.278 0.000 0.967 321 T CB 1.397 70.370 68.868 0.175 0.000 0.960 321 T HN 0.261 nan 8.240 nan 0.000 0.441 322 S N 3.547 119.241 115.700 -0.011 0.000 2.402 322 S HA -0.173 4.298 4.470 0.001 0.000 0.233 322 S C 2.219 176.649 174.600 -0.284 0.000 1.030 322 S CA 1.422 59.388 58.200 -0.390 0.000 1.003 322 S CB -0.575 62.435 63.200 -0.317 0.000 0.813 322 S HN 0.875 nan 8.310 nan 0.000 0.477 323 R N 0.881 121.293 120.500 -0.146 0.000 2.276 323 R HA 0.250 4.590 4.340 0.001 0.000 0.203 323 R C 1.104 177.291 176.300 -0.188 0.000 1.017 323 R CA 1.226 57.241 56.100 -0.141 0.000 1.010 323 R CB -1.130 29.122 30.300 -0.081 0.000 0.900 323 R HN 0.522 nan 8.270 nan 0.000 0.469 324 T N 1.343 115.771 114.554 -0.211 0.000 2.991 324 T HA 0.351 4.701 4.350 0.001 0.000 0.347 324 T C -0.901 173.450 174.700 -0.582 0.000 1.122 324 T CA -0.383 61.465 62.100 -0.420 0.000 1.062 324 T CB 1.002 69.659 68.868 -0.352 0.000 1.043 324 T HN 0.516 nan 8.240 nan 0.000 0.491 325 Q N 1.830 121.241 119.800 -0.649 0.000 2.257 325 Q HA 0.744 5.084 4.340 0.001 0.000 0.262 325 Q C -1.107 174.401 176.000 -0.821 0.000 0.997 325 Q CA -0.797 54.712 55.803 -0.489 0.000 0.873 325 Q CB 1.757 30.374 28.738 -0.201 0.000 1.312 325 Q HN 0.512 nan 8.270 nan 0.000 0.450 326 F N -0.803 119.212 119.950 0.108 0.000 2.576 326 F HA 0.213 4.741 4.527 0.001 0.000 0.313 326 F C 0.978 176.898 175.800 0.202 0.000 1.078 326 F CA -0.815 57.246 58.000 0.102 0.000 0.921 326 F CB 1.858 40.907 39.000 0.082 0.000 1.232 326 F HN 0.615 nan 8.300 nan 0.000 0.459 327 S N -0.639 115.255 115.700 0.324 0.000 2.489 327 S HA 0.122 4.593 4.470 0.001 0.000 0.228 327 S C 0.394 175.218 174.600 0.373 0.000 0.995 327 S CA 0.609 58.973 58.200 0.273 0.000 0.934 327 S CB -0.459 62.840 63.200 0.165 0.000 0.771 327 S HN 0.676 nan 8.310 nan 0.000 0.522 328 S N -0.760 115.137 115.700 0.329 0.000 2.625 328 S HA 0.589 5.059 4.470 0.001 0.000 0.271 328 S C 0.251 174.703 174.600 -0.248 0.000 1.161 328 S CA -0.960 57.289 58.200 0.081 0.000 0.820 328 S CB 0.583 63.810 63.200 0.046 0.000 1.137 328 S HN 0.093 nan 8.310 nan 0.000 0.470 329 L N 1.265 122.126 121.223 -0.603 0.000 2.156 329 L HA -0.100 4.240 4.340 0.001 0.000 0.208 329 L C 2.872 179.572 176.870 -0.284 0.000 1.095 329 L CA 1.135 55.658 54.840 -0.527 0.000 0.770 329 L CB -0.512 41.267 42.059 -0.467 0.000 0.914 329 L HN 0.763 nan 8.230 nan 0.000 0.439 330 Q N -0.229 119.544 119.800 -0.044 0.000 2.124 330 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 330 Q C 2.199 178.117 176.000 -0.135 0.000 0.977 330 Q CA 1.896 57.718 55.803 0.031 0.000 0.850 330 Q CB -0.740 28.132 28.738 0.222 0.000 0.901 330 Q HN 0.650 nan 8.270 nan 0.000 0.429 331 Q N 1.773 121.505 119.800 -0.113 0.000 2.172 331 Q HA 0.073 4.413 4.340 0.001 0.000 0.200 331 Q C 2.057 177.794 176.000 -0.437 0.000 0.964 331 Q CA 1.280 57.025 55.803 -0.097 0.000 0.855 331 Q CB -0.871 27.932 28.738 0.109 0.000 0.918 331 Q HN 0.534 nan 8.270 nan 0.000 0.444 332 L N -0.251 120.519 121.223 -0.756 0.000 2.056 332 L HA -0.095 4.245 4.340 0.001 0.000 0.207 332 L C 2.453 178.909 176.870 -0.690 0.000 1.078 332 L CA 1.164 55.175 54.840 -1.381 0.000 0.749 332 L CB -0.072 41.497 42.059 -0.816 0.000 0.901 332 L HN 0.309 nan 8.230 nan 0.000 0.433 333 V N 0.268 119.844 119.914 -0.564 0.000 2.358 333 V HA -0.255 3.865 4.120 0.001 0.000 0.246 333 V C 2.811 178.648 176.094 -0.427 0.000 1.047 333 V CA 1.625 63.580 62.300 -0.575 0.000 1.035 333 V CB -0.933 30.341 31.823 -0.916 0.000 0.658 333 V HN 0.600 nan 8.190 nan 0.000 0.452 334 A N -1.117 121.508 122.820 -0.325 0.000 1.933 334 A HA -0.259 4.061 4.320 0.001 0.000 0.218 334 A C 2.139 179.575 177.584 -0.248 0.000 1.175 334 A CA 1.982 53.887 52.037 -0.219 0.000 0.628 334 A CB -0.724 18.205 19.000 -0.120 0.000 0.814 334 A HN 0.632 nan 8.150 nan 0.000 0.444 335 Y N -0.992 119.066 120.300 -0.404 0.000 2.114 335 Y HA -0.237 4.314 4.550 0.000 0.000 0.284 335 Y C 1.968 177.568 175.900 -0.501 0.000 1.143 335 Y CA 2.082 59.935 58.100 -0.411 0.000 1.135 335 Y CB -0.337 37.880 38.460 -0.405 0.000 0.980 335 Y HN 0.368 nan 8.280 nan 0.000 0.499 336 Y N -0.701 119.525 120.300 -0.124 0.000 2.583 336 Y HA -0.041 4.509 4.550 0.001 0.000 0.293 336 Y C 2.456 178.172 175.900 -0.306 0.000 1.157 336 Y CA 0.947 58.939 58.100 -0.180 0.000 1.315 336 Y CB -0.315 38.025 38.460 -0.200 0.000 1.021 336 Y HN 0.084 nan 8.280 nan 0.000 0.536 337 S N -0.575 114.965 115.700 -0.267 0.000 2.425 337 S HA -0.064 4.406 4.470 0.001 0.000 0.225 337 S C 1.841 176.280 174.600 -0.268 0.000 1.024 337 S CA 0.621 58.671 58.200 -0.251 0.000 0.951 337 S CB 0.054 63.116 63.200 -0.231 0.000 0.796 337 S HN 0.421 nan 8.310 nan 0.000 0.498 338 K N 0.805 120.933 120.400 -0.453 0.000 2.103 338 K HA 0.019 4.340 4.320 0.001 0.000 0.204 338 K C 0.350 176.611 176.600 -0.564 0.000 1.052 338 K CA 0.833 56.765 56.287 -0.592 0.000 0.945 338 K CB -0.002 31.952 32.500 -0.909 0.000 0.722 338 K HN 0.649 nan 8.250 nan 0.000 0.443 339 H N -3.900 115.006 119.070 -0.273 0.000 3.085 339 H HA 0.378 4.934 4.556 0.000 0.000 0.356 339 H C 0.037 175.289 175.328 -0.128 0.000 1.178 339 H CA -0.426 55.493 56.048 -0.215 0.000 1.214 339 H CB 1.646 31.248 29.762 -0.266 0.000 1.881 339 H HN -0.085 nan 8.280 nan 0.000 0.538 340 A N 1.829 124.709 122.820 0.100 0.000 1.877 340 A HA -0.200 4.120 4.320 0.001 0.000 0.216 340 A C 0.989 178.717 177.584 0.239 0.000 1.186 340 A CA 1.638 53.755 52.037 0.134 0.000 0.620 340 A CB -0.772 18.240 19.000 0.021 0.000 0.822 340 A HN 0.964 nan 8.150 nan 0.000 0.443 341 D N -2.695 117.781 120.400 0.127 0.000 2.692 341 D HA -0.089 4.552 4.640 0.001 0.000 0.233 341 D C 0.887 177.291 176.300 0.175 0.000 1.172 341 D CA 2.018 56.085 54.000 0.112 0.000 0.636 341 D CB -1.411 39.443 40.800 0.090 0.000 1.028 341 D HN 1.384 nan 8.370 nan 0.000 0.419 342 G N -1.776 107.086 108.800 0.104 0.000 2.238 342 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 342 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 342 G C 0.224 175.147 174.900 0.038 0.000 0.996 342 G CA -0.013 45.136 45.100 0.082 0.000 0.632 342 G HN 0.557 nan 8.290 nan 0.000 0.503 343 L N 2.039 123.251 121.223 -0.019 0.000 2.452 343 L HA 0.480 4.821 4.340 0.001 0.000 0.267 343 L C 2.534 179.421 176.870 0.028 0.000 1.188 343 L CA 0.342 55.078 54.840 -0.173 0.000 0.821 343 L CB 0.951 42.803 42.059 -0.347 0.000 1.102 343 L HN 0.739 nan 8.230 nan 0.000 0.470 344 C N 1.208 120.601 119.300 0.155 0.000 2.411 344 C HA -0.023 4.438 4.460 0.001 0.000 0.279 344 C C 0.971 176.070 174.990 0.180 0.000 1.288 344 C CA 0.342 59.467 59.018 0.179 0.000 1.764 344 C CB -1.264 26.606 27.740 0.216 0.000 1.974 344 C HN 0.799 nan 8.230 nan 0.000 0.498 345 H N -0.127 118.969 119.070 0.042 0.000 3.068 345 H HA 0.378 4.934 4.556 0.001 0.000 0.342 345 H C -0.949 174.377 175.328 -0.004 0.000 1.284 345 H CA -0.538 55.528 56.048 0.030 0.000 1.181 345 H CB 1.389 31.179 29.762 0.046 0.000 1.898 345 H HN 0.345 nan 8.280 nan 0.000 0.540 346 R N 2.701 123.184 120.500 -0.028 0.000 2.643 346 R HA 0.217 4.557 4.340 0.001 0.000 0.270 346 R C -0.274 176.117 176.300 0.153 0.000 1.061 346 R CA -0.428 55.691 56.100 0.031 0.000 1.107 346 R CB 0.378 30.632 30.300 -0.075 0.000 0.999 346 R HN 0.437 nan 8.270 nan 0.000 0.460 347 L N 4.163 125.348 121.223 -0.063 0.000 2.361 347 L HA 0.118 4.458 4.340 0.001 0.000 0.278 347 L C 1.401 178.261 176.870 -0.017 0.000 1.113 347 L CA -0.044 54.672 54.840 -0.206 0.000 0.849 347 L CB 1.283 42.849 42.059 -0.822 0.000 1.155 347 L HN 0.936 nan 8.230 nan 0.000 0.452 348 T N -1.325 113.316 114.554 0.145 0.000 2.987 348 T HA 0.122 4.472 4.350 0.001 0.000 0.248 348 T C 0.457 175.276 174.700 0.199 0.000 0.997 348 T CA -0.228 61.964 62.100 0.154 0.000 1.013 348 T CB 0.230 69.182 68.868 0.139 0.000 1.077 348 T HN 0.456 nan 8.240 nan 0.000 0.483 349 N N 0.225 119.096 118.700 0.285 0.000 2.324 349 N HA 0.470 5.210 4.740 0.001 0.000 0.285 349 N C -1.580 173.992 175.510 0.104 0.000 1.076 349 N CA -0.563 52.602 53.050 0.192 0.000 0.864 349 N CB 2.377 40.919 38.487 0.092 0.000 1.632 349 N HN 0.042 nan 8.380 nan 0.000 0.478 350 V N 2.344 122.242 119.914 -0.026 0.000 2.572 350 V HA 0.113 4.234 4.120 0.001 0.000 0.291 350 V C 0.747 176.753 176.094 -0.147 0.000 1.039 350 V CA -0.755 61.368 62.300 -0.295 0.000 1.055 350 V CB 0.729 32.524 31.823 -0.047 0.000 0.969 350 V HN 0.857 nan 8.190 nan 0.000 0.482 351 C N 8.815 127.990 119.300 -0.209 0.000 2.633 351 C HA 0.240 4.701 4.460 0.001 0.000 0.415 351 C C -1.562 173.477 174.990 0.081 0.000 1.393 351 C CA -0.985 57.969 59.018 -0.106 0.000 1.700 351 C CB -0.335 27.223 27.740 -0.303 0.000 2.541 351 C HN 0.773 nan 8.230 nan 0.000 0.603 352 P HA 0.364 nan 4.420 nan 0.000 0.274 352 P C 0.201 177.596 177.300 0.158 0.000 1.246 352 P CA 0.946 64.102 63.100 0.094 0.000 0.795 352 P CB 0.414 32.139 31.700 0.041 0.000 1.006 353 T N 0.000 114.622 114.554 0.113 0.000 3.816 353 T HA 0.000 4.350 4.350 0.001 0.000 0.228 353 T CA 0.000 62.159 62.100 0.098 0.000 1.349 353 T CB 0.000 68.913 68.868 0.074 0.000 0.612 353 T HN 0.000 nan 8.240 nan 0.000 0.658